[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine

C15H20ClN3 — CID 66155515

IUPAC[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine
SMILESCn1cc(-c2ccc(Cl)cc2CN)c(C(C)(C)C)n1
InChIInChI=1S/C15H20ClN3/c1-15(2,3)14-13(9-19(4)18-14)12-6-5-11(16)7-10(12)8-17/h5-7,9H,8,17H2,1-4H3
InChIKeyVVLHSHFWTMSNSM-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.50
Rot. Bonds2

About [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine

[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine (PubChem CID 66155515) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine.

Molecular Properties

Compound Name[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine
PubChem CID66155515
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine
SMILESCn1cc(-c2ccc(Cl)cc2CN)c(C(C)(C)C)n1
InChIInChI=1S/C15H20ClN3/c1-15(2,3)14-13(9-19(4)18-14)12-6-5-11(16)7-10(12)8-17/h5-7,9H,8,17H2,1-4H3
InChIKeyVVLHSHFWTMSNSM-UHFFFAOYSA-N
XLogP3.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine?
The IUPAC name of [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine (CID 66155515) is [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine.
What is the SMILES notation for [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine?
The canonical SMILES for [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine is Cn1cc(-c2ccc(Cl)cc2CN)c(C(C)(C)C)n1.
What is the InChIKey of [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine?
The InChIKey is VVLHSHFWTMSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-15(2,3)14-13(9-19(4)18-14)12-6-5-11(16)7-10(12)8-17/h5-7,9H,8,17H2,1-4H3.
What are the key properties of [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine?
[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine has a molecular weight of 277.80 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine is sourced from PubChem (CID 66155515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).